[(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone

C21H23NO2 — CID 1481126

IUPAC[(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[C@H]2CN(C)C[C@H]2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H23NO2/c1-14-4-8-16(9-5-14)20(23)18-12-22(3)13-19(18)21(24)17-10-6-15(2)7-11-17/h4-11,18-19H,12-13H2,1-3H3/t18-,19+
InChIKeyDHOWIUDKAWCXFP-KDURUIRLSA-N
MW321.42 g/mol
LogP3.55
Rot. Bonds4

About [(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone

[(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone (PubChem CID 1481126) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone
PubChem CID1481126
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name[(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[C@H]2CN(C)C[C@H]2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H23NO2/c1-14-4-8-16(9-5-14)20(23)18-12-22(3)13-19(18)21(24)17-10-6-15(2)7-11-17/h4-11,18-19H,12-13H2,1-3H3/t18-,19+
InChIKeyDHOWIUDKAWCXFP-KDURUIRLSA-N
XLogP3.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone (CID 1481126) is [(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)[C@H]2CN(C)C[C@H]2C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone?
The InChIKey is DHOWIUDKAWCXFP-KDURUIRLSA-N. The full InChI is InChI=1S/C21H23NO2/c1-14-4-8-16(9-5-14)20(23)18-12-22(3)13-19(18)21(24)17-10-6-15(2)7-11-17/h4-11,18-19H,12-13H2,1-3H3/t18-,19+.
What are the key properties of [(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone?
[(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone has a molecular weight of 321.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 1481126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).